@MOLECULE bromophenol blue 39 42 0 0 0 SMALL GASTEIGER @ATOM 1 BR -5.1568 0.0376 1.3227 Br 1 UNL1111111111 -0.0169 2 BR 2.8213 -1.8417 3.2135 Br 1 UNL1111111111 -0.0158 3 BR -2.0586 -3.2349 -2.1520 Br 1 UNL1111111111 0.0016 4 BR 4.6980 -0.2407 -1.9175 Br 1 UNL1111111111 -0.0023 5 S -0.2038 3.6411 1.0869 S.O2 1 UNL1111111111 2.3442 6 O -0.2733 1.9519 1.2468 O.3 1 UNL1111111111 -0.7043 7 O 1.0321 4.1086 1.6366 O.2 1 UNL1111111111 -0.8344 8 O -1.4630 4.1423 1.5564 O.2 1 UNL1111111111 -0.8502 9 O -4.4036 -2.3565 -0.6356 O.3 1 UNL1111111111 -0.4234 10 O 4.7429 -1.5838 0.6831 O.3 1 UNL1111111111 -0.4229 11 C -0.1043 1.2314 0.0393 C.3 1 UNL1111111111 0.3302 12 C -0.1324 2.2439 -1.0970 C.ar 1 UNL1111111111 -0.0241 13 C -0.1599 3.5710 -0.6621 C.ar 1 UNL1111111111 -0.3971 14 C -1.2712 0.2790 -0.0912 C.ar 1 UNL1111111111 -0.1210 15 C 1.2039 0.4889 0.1908 C.ar 1 UNL1111111111 -0.1261 16 C -0.1621 1.9423 -2.4496 C.ar 1 UNL1111111111 -0.1601 17 C -0.1860 4.6166 -1.5669 C.ar 1 UNL1111111111 -0.0485 18 C -1.1400 -0.8546 -0.9002 C.ar 1 UNL1111111111 -0.0901 19 C 2.1917 0.4909 -0.7941 C.ar 1 UNL1111111111 -0.0887 20 C -2.4676 0.5378 0.5760 C.ar 1 UNL1111111111 -0.0405 21 C 1.4028 -0.2020 1.3901 C.ar 1 UNL1111111111 -0.0196 22 C -0.1901 2.9952 -3.3694 C.ar 1 UNL1111111111 -0.0951 23 C -0.1947 4.3184 -2.9345 C.ar 1 UNL1111111111 -0.1681 24 C -3.5419 -0.3302 0.4171 C.ar 1 UNL1111111111 -0.1950 25 C 2.5796 -0.9104 1.5906 C.ar 1 UNL1111111111 -0.1991 26 C -2.2159 -1.7106 -1.0560 C.ar 1 UNL1111111111 -0.1305 27 C 3.3617 -0.2229 -0.5892 C.ar 1 UNL1111111111 -0.1346 28 C -3.4304 -1.4564 -0.4010 C.ar 1 UNL1111111111 0.2785 29 C 3.5696 -0.9302 0.6035 C.ar 1 UNL1111111111 0.2873 30 H -0.1759 0.9099 -2.7966 H 1 UNL1111111111 0.1664 31 H -0.2033 5.6589 -1.2416 H 1 UNL1111111111 0.1619 32 H -0.1865 -1.0634 -1.3960 H 1 UNL1111111111 0.1775 33 H 2.0520 1.0575 -1.7188 H 1 UNL1111111111 0.1755 34 H -2.5520 1.4204 1.2263 H 1 UNL1111111111 0.2042 35 H 0.6222 -0.1656 2.1621 H 1 UNL1111111111 0.1957 36 H -0.2116 2.7748 -4.4371 H 1 UNL1111111111 0.1528 37 H -0.2120 5.1285 -3.6620 H 1 UNL1111111111 0.1556 38 H -5.2518 -2.1653 -0.1537 H 1 UNL1111111111 0.3381 39 H 4.8780 -2.0633 1.5437 H 1 UNL1111111111 0.3389 @BOND 1 1 24 1 2 2 25 1 3 3 26 1 4 4 27 1 5 5 6 1 6 5 7 2 7 5 8 2 8 5 13 1 9 6 11 1 10 9 28 1 11 9 38 1 12 10 29 1 13 10 39 1 14 11 12 1 15 11 14 1 16 11 15 1 17 12 13 ar 18 12 16 ar 19 13 17 ar 20 14 18 ar 21 14 20 ar 22 15 19 ar 23 15 21 ar 24 16 22 ar 25 16 30 1 26 17 23 ar 27 17 31 1 28 18 26 ar 29 18 32 1 30 19 27 ar 31 19 33 1 32 20 24 ar 33 20 34 1 34 21 25 ar 35 21 35 1 36 22 23 ar 37 22 36 1 38 23 37 1 39 24 28 ar 40 25 29 ar 41 26 28 ar 42 27 29 ar